N-[3-[3-(bromomethyl)phenyl]phenyl]-2-methylpropane-2-sulfonamide

C17H20BrNO2S — CID 18383138

IUPACN-[3-[3-(bromomethyl)phenyl]phenyl]-2-methylpropane-2-sulfonamide
SMILESCC(C)(C)S(=O)(=O)Nc1cccc(-c2cccc(CBr)c2)c1
InChIInChI=1S/C17H20BrNO2S/c1-17(2,3)22(20,21)19-16-9-5-8-15(11-16)14-7-4-6-13(10-14)12-18/h4-11,19H,12H2,1-3H3
InChIKeyQUXUWVUAGUVTGC-UHFFFAOYSA-N
MW382.32 g/mol
LogP4.79
Rot. Bonds4

About N-[3-[3-(bromomethyl)phenyl]phenyl]-2-methylpropane-2-sulfonamide

N-[3-[3-(bromomethyl)phenyl]phenyl]-2-methylpropane-2-sulfonamide (PubChem CID 18383138) has the molecular formula C17H20BrNO2S and a molecular weight of 382.32 g/mol. Its IUPAC name is N-[3-[3-(bromomethyl)phenyl]phenyl]-2-methylpropane-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[3-(bromomethyl)phenyl]phenyl]-2-methylpropane-2-sulfonamide
PubChem CID18383138
Molecular FormulaC17H20BrNO2S
Molecular Weight382.32 g/mol
Exact Mass381.04
IUPAC NameN-[3-[3-(bromomethyl)phenyl]phenyl]-2-methylpropane-2-sulfonamide
SMILESCC(C)(C)S(=O)(=O)Nc1cccc(-c2cccc(CBr)c2)c1
InChIInChI=1S/C17H20BrNO2S/c1-17(2,3)22(20,21)19-16-9-5-8-15(11-16)14-7-4-6-13(10-14)12-18/h4-11,19H,12H2,1-3H3
InChIKeyQUXUWVUAGUVTGC-UHFFFAOYSA-N
XLogP4.79
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.32
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(bromomethyl)phenyl]phenyl]-2-methylpropane-2-sulfonamide?
The IUPAC name of N-[3-[3-(bromomethyl)phenyl]phenyl]-2-methylpropane-2-sulfonamide (CID 18383138) is N-[3-[3-(bromomethyl)phenyl]phenyl]-2-methylpropane-2-sulfonamide.
What is the SMILES notation for N-[3-[3-(bromomethyl)phenyl]phenyl]-2-methylpropane-2-sulfonamide?
The canonical SMILES for N-[3-[3-(bromomethyl)phenyl]phenyl]-2-methylpropane-2-sulfonamide is CC(C)(C)S(=O)(=O)Nc1cccc(-c2cccc(CBr)c2)c1.
What is the InChIKey of N-[3-[3-(bromomethyl)phenyl]phenyl]-2-methylpropane-2-sulfonamide?
The InChIKey is QUXUWVUAGUVTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO2S/c1-17(2,3)22(20,21)19-16-9-5-8-15(11-16)14-7-4-6-13(10-14)12-18/h4-11,19H,12H2,1-3H3.
What are the key properties of N-[3-[3-(bromomethyl)phenyl]phenyl]-2-methylpropane-2-sulfonamide?
N-[3-[3-(bromomethyl)phenyl]phenyl]-2-methylpropane-2-sulfonamide has a molecular weight of 382.32 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(bromomethyl)phenyl]phenyl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 18383138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).